Molecular Dynamics Simulations in Coatings

Molecular dynamics-based simulations have been extensively used to study the effects of coatings on a variety of surfaces. These coatings have found utilization in improving upon multiple properties, from increased indentation, simulating thin-film evaporation to other useful properties like anti-stain coatings to improving strength. All of these simulations have been done using multiple types of interatomic potentials. Most of these potentials are used to vary the mechanical, thermal, physical, or structural properties of the materials that are being worked upon. Because of this, each of these empirical potentials is unique to its own system. It is important to make sure that it is transferrable and to exercise caution when using one unique potential in different systems or circumstances. This chapter highlights all aspects of molecular dynamics simulations applied in the coating application area.